methanesulfonic acid;1-pyren-1-yldodecan-1-ol

C29H38O4S — CID 88665199

IUPACmethanesulfonic acid;1-pyren-1-yldodecan-1-ol
SMILESCCCCCCCCCCCC(O)c1ccc2ccc3cccc4ccc1c2c34.CS(=O)(=O)O
InChIInChI=1S/C28H34O.CH4O3S/c1-2-3-4-5-6-7-8-9-10-14-26(29)24-19-17-23-16-15-21-12-11-13-22-18-20-25(24)28(23)27(21)22;1-5(2,3)4/h11-13,15-20,26,29H,2-10,14H2,1H3;1H3,(H,2,3,4)
InChIKeyXKISLEQXHFPXER-UHFFFAOYSA-N
MW482.69 g/mol
LogP8.04
Rot. Bonds11

About methanesulfonic acid;1-pyren-1-yldodecan-1-ol

methanesulfonic acid;1-pyren-1-yldodecan-1-ol (PubChem CID 88665199) has the molecular formula C29H38O4S and a molecular weight of 482.69 g/mol. Its IUPAC name is methanesulfonic acid;1-pyren-1-yldodecan-1-ol.

Molecular Properties

Compound Namemethanesulfonic acid;1-pyren-1-yldodecan-1-ol
PubChem CID88665199
Molecular FormulaC29H38O4S
Molecular Weight482.69 g/mol
Exact Mass482.25
IUPAC Namemethanesulfonic acid;1-pyren-1-yldodecan-1-ol
SMILESCCCCCCCCCCCC(O)c1ccc2ccc3cccc4ccc1c2c34.CS(=O)(=O)O
InChIInChI=1S/C28H34O.CH4O3S/c1-2-3-4-5-6-7-8-9-10-14-26(29)24-19-17-23-16-15-21-12-11-13-22-18-20-25(24)28(23)27(21)22;1-5(2,3)4/h11-13,15-20,26,29H,2-10,14H2,1H3;1H3,(H,2,3,4)
InChIKeyXKISLEQXHFPXER-UHFFFAOYSA-N
XLogP8.04
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.69
LogP ≤ 58.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methanesulfonic acid;1-pyren-1-yldodecan-1-ol?
The IUPAC name of methanesulfonic acid;1-pyren-1-yldodecan-1-ol (CID 88665199) is methanesulfonic acid;1-pyren-1-yldodecan-1-ol.
What is the SMILES notation for methanesulfonic acid;1-pyren-1-yldodecan-1-ol?
The canonical SMILES for methanesulfonic acid;1-pyren-1-yldodecan-1-ol is CCCCCCCCCCCC(O)c1ccc2ccc3cccc4ccc1c2c34.CS(=O)(=O)O.
What is the InChIKey of methanesulfonic acid;1-pyren-1-yldodecan-1-ol?
The InChIKey is XKISLEQXHFPXER-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34O.CH4O3S/c1-2-3-4-5-6-7-8-9-10-14-26(29)24-19-17-23-16-15-21-12-11-13-22-18-20-25(24)28(23)27(21)22;1-5(2,3)4/h11-13,15-20,26,29H,2-10,14H2,1H3;1H3,(H,2,3,4).
What are the key properties of methanesulfonic acid;1-pyren-1-yldodecan-1-ol?
methanesulfonic acid;1-pyren-1-yldodecan-1-ol has a molecular weight of 482.69 g/mol, XLogP of 8.04, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonic acid;1-pyren-1-yldodecan-1-ol is sourced from PubChem (CID 88665199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).